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Information card for entry 1554966
Preview
| Coordinates | 1554966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 Br N O2 S |
|---|---|
| Calculated formula | C21 H26 Br N O2 S |
| SMILES | Brc1ccc(S(=O)(=O)N2C[C@@H]3CCC(=C)C3=C(C2)C2CCCCC2)cc1 |
| Title of publication | Rh(i)-Catalyzed stereoselective intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes for the construction of fused 6,5-bicyclic skeletons with a quaternary all-carbon stereocenter |
| Authors of publication | Rui, Kang-Hua; Yang, Song; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2506 |
| a | 10.888 ± 0.003 Å |
| b | 8.651 ± 0.002 Å |
| c | 10.91 ± 0.003 Å |
| α | 90° |
| β | 97.5 ± 0.005° |
| γ | 90° |
| Cell volume | 1018.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554966.cif |
| 238241 | 2019-11-24 | cif/ Adding structures of 1554961, 1554962, 1554963, 1554964, 1554965, 1554966, 1554967 via cif-deposit CGI script. |
1554966.cif |
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Users of the data should acknowledge the original authors of the
structural data.